Eric J. Cockayne (Fed)

Research Interests

• Modeling and ab intio calculations of porous oxide materials: structure, thermodynamics, and interaction with adsorbates.
• Modeling and theory of the atomic and electronic structure of oxide surfaces and interfaces;  modeling of defects in these systems.
• Modeling and ab-initio calculations of defects in graphene; modeling of graphene growth.
• Theory, modeling, and simulation of the dielectric properties of complex oxides; models for local structure in these materials.
• Generation of atomistic models based on first-principles calculations; Monte Carlo and molecular dynamics simulations of such models; computational phase diagrams for structural phase transitions.

Postdoctoral Research Opportunities

Computational Studies of Nanoporous Solids

Nanoporous solids such as zeolites and metal-organic frameworks have wide applications in gas separation and storage, and have recently received attention as possible materials for efficient carbon dioxide capture. This class of materials exhibits a wide variety of pore sizes, geometries, and connectivities, as well as a range of exposed chemical species and ligands that may bind a given adsorbate more or less favorably. These variations allow enormous potential for optimizing physical properties, such as the selective adsorption of one species over another. Density functional theory (DFT) calculations assist in the rational design of new materials by providing quantitative results on the stability of the framework and the binding energies of adsorbate species. Research opportunities are available to use DFT methods on problems in nanoporous solids, including, but not limited to: (1) the thermodynamics and phase transitions of flexible nanoporous materials, (2) the preferred binding sites of adsorbate species in nanoporous solids and predicted experimental signals (e.g., infrared spectra), and (3) the development of DFT-based force field models for the high-throughput simulation of adsorption isotherms in nanoporous solids.

Computational Studies of Functional Oxide Materials and Devices

Certain functional materials, especially those with perovskite or related structures, exhibit remarkable physical properties, such as large dielectric constants, large piezoelectric coefficients, and colossal magnetoresistance. Materials with optimal properties are generally solid solutions, often involving four or more different metal ions. Research opportunities exist in the systematic development of advanced models for the prediction of the above physical properties in such solid solutions. We use first-principles density functional theory calculations to uncover the microscopic physics responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics simulations allow the temperature dependence of the physical properties to be simulated, as well as the transition temperatures for ferroelectric and related structural phase transitions. The effects of external electric fields and pressure are incorporated into the models. The results of simulations based on these models will be used to explain experimental measurements, predict the properties of new materials, and determine the nanoscopic chemical clustering that can be used to optimize the physical properties.

• NRC Postdoctoral Fellowship, 1998-2000

• Chateaubriand Fellowship, France, 1993-1995

• A. D. White Fellowship, Cornell University, 1988-1991

• National Science Foundation Graduate Fellowship 1988-1993